methyl (2R,4S)-4-hydroxy-1-(5-propylthiophene-3-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 687699
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: N1(C(=O)c2cc(sc2)CCC)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C15H21NO4S/c1-3-4-12-7-10(9-21-12)14(18)16-6-5-11(17)8-13(16)15(19)20-2/h7,9,11,13,17H,3-6,8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: BCWNRDHMRJTYCV-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(5-propylthiophene-3-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(5-propylthiophene-3-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(5-propyl-3-thienyl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7405715
• LogD (pH = 7.4): 1.7405716
• Log P: 1.7405716
• 摩尔折射率: 80.5402 cm^3
• 极化性: 30.899796 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.56
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5